3,3,7,7-Tetramethyl-1,2-oxazepan-5-one

Base Information

• Chemical Name: 3,3,7,7-Tetramethyl-1,2-oxazepan-5-one
• CAS No.: 42399-89-3
• Molecular Formula: C9H17NO2
• Molecular Weight: 171.2368
• NSC Number: 180715
• UNII: 77P99UHV1S
• DSSTox Substance ID: DTXSID40195202
• Wikidata: Q83068079
• Mol file: 42399-89-3.mol

Synonyms:3,3,7,7-Tetramethyl-1,2-oxazepan-5-one;42399-89-3;77P99UHV1S;NSC180715;NSC 180715;UNII-77P99UHV1S;NSC-180715;1,2-Oxazepin-5(2H)-one, tetrahydro-3,3,7,7-tetramethyl-;3,3,7,7-tetramethyloxazepan-5-one;DTXSID40195202;1, tetrahydro-3,3,7,7-tetramethyl-;TETRAHYDRO-3,3,7,7-TETRAMETHYL-1,2-OXAZEPIN-5(2H)-ONE

Chemical Property of 3,3,7,7-Tetramethyl-1,2-oxazepan-5-one

Chemical Property:

• Vapor Pressure: 0.129mmHg at 25°C
• Boiling Point: 218°C at 760 mmHg
• Flash Point: 85.7°C
• Density: 0.927g/cm³
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 171.125928785
• Heavy Atom Count: 12
• Complexity: 197

Purity/Quality:

99%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(CC(=O)CC(ON1)(C)C)C

Technology Process of 3,3,7,7-Tetramethyl-1,2-oxazepan-5-one

There total 4 articles about 3,3,7,7-Tetramethyl-1,2-oxazepan-5-one which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

phorone (504-20-1) → hexahydro-3,3,7,7-tetramethyl-1,2-oxazepin-5-one (42399-89-3) + 3-isobutenyl-5,5-dimethyl-2-isoxazoline + 3-(2'-methoxy-2'-methylpropyl)-5,5-dimethyl-2-isoxazoline

Guidance literature:

With hydroxylamine hydrochloride; sodium methylate; In methanol; for 16h; Yield given. Yields of byproduct given; Ambient temperature;

Reference yield:

phorone (504-20-1) + sodium methylate (124-41-4) → hexahydro-3,3,7,7-tetramethyl-1,2-oxazepin-5-one (42399-89-3) + 3-isobutenyl-5,5-dimethyl-2-isoxazoline + 3-(2'-methoxy-2'-methylpropyl)-5,5-dimethyl-2-isoxazoline

Guidance literature:

With hydroxylamine hydrochloride; In methanol; for 16h; Yield given. Yields of byproduct given; Ambient temperature;

Reference yield:

phorone (504-20-1) → hexahydro-3,3,7,7-tetramethyl-1,2-oxazepin-5-one (42399-89-3) + 3-isobutenyl-5,5-dimethyl-2-isoxazoline + 3-(2'-hydroxyamino-2'-methylpropyl)-5,5-dimethyl-2-isoxazoline + hexahydro-3,3,7,7-tetramethyl-1,2-oxazepin-5-one oxime

Guidance literature:

With potassium hydroxide; hydroxylamine hydrochloride; In methanol; water; for 16h; Yield given. Further byproducts given. Yields of byproduct given; Ambient temperature;

upstream raw materials:

phorone

sodium methylate

Downstream raw materials:

2-benzoyl-3,3,7,7-tetramethyl-[1,2]oxazepan-5-one

Refernces